PDBeChem specifications


Unique identifier OMICS_04940
Name PDBeChem
Restrictions to use None
Maintained Yes


  • person_outline K. Henrick

Publication for PDBeChem

PDBeChem citations


Shining Light on an mGlu5 Photoswitchable NAM: A Theoretical Perspective

PMCID: 4983757
PMID: 26391742
DOI: 10.2174/1570159X13666150407231417
call_split See protocol

[…] he CSD [] by using the Mogul tool [] v1.7 and non-cyclic cis-amide ligands were identified in the PDB [] by geometric matching (with an inhouse script) against representative non-redundant ligands in PDBeChem [] using an idealized cis-amide search fragment (i.e. with 0° amide dihedral angle). […]


On InChI and evaluating the quality of cross reference links

J Cheminform
PMCID: 4005828
PMID: 24742140
DOI: 10.1186/1758-2946-6-15

[…] for which InChI identifiers can be generated from SDF files (the missing in the database columns). Non-standard InChI identifiers (i.e., identifiers having a different version than 1S) stored in the PDBeChem database are not taken into account.The table shows that the ChEBI database uses the inchi tool, as does the PDBeChem database. Nevertheless, there are several discrepancies in the case of th […]

PDBeChem institution(s)
EMBL Outstation, European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge, UK

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